Basic information
- CAS
474948-47-5- Standard SMILES
O=C(COC(=O)c1cccc(Br)c1)NCCC1=CCCCC1- InChIKey
QVKFTTMQKXFPIV-UHFFFAOYSA-N- Molecular formula
- C17H20BrNO3
- Average molar mass
- 366.2 g/mol
- Monoisotopic mass
- 365.06266
Names & identifiers
- Preferred name
- [2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate
- IUPAC
- [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate
Names & synonyms
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoateMLS001033070CHEMBL1546108DTXSID401320310HMS2708H04AKOS033602908474948-47-5SMR000385499AB00609967-02Z182678812-{[2-(Cyclohex-1-en-1-yl)ethyl]amino}-2-oxoethyl 3-bromobenzoate
Database identifiers
- CAS
474948-47-5- PubChem CID
- 2394083
- DTXSID
DTXSID401320310- ChEMBL
CHEMBL1546108
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 422
Experimental & physicochemical properties
Solubility2.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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